9-(3-chloropropyl)-7,8-dipropylpyreno[1,2-c]pyridin-9-ium

C28H29ClN+ — CID 172634986

IUPAC9-(3-chloropropyl)-7,8-dipropylpyreno[1,2-c]pyridin-9-ium
SMILESCCCc1c(CCC)[n+](CCCCl)cc2c1cc1ccc3cccc4ccc2c1c34
InChIInChI=1S/C28H29ClN/c1-3-7-22-24-17-21-12-11-19-9-5-10-20-13-14-23(28(21)27(19)20)25(24)18-30(16-6-15-29)26(22)8-4-2/h5,9-14,17-18H,3-4,6-8,15-16H2,1-2H3/q+1
InChIKeyMJCKWJGQPHGXJH-UHFFFAOYSA-N
MW415.00 g/mol
LogP7.56
Rot. Bonds7

About 9-(3-chloropropyl)-7,8-dipropylpyreno[1,2-c]pyridin-9-ium

9-(3-chloropropyl)-7,8-dipropylpyreno[1,2-c]pyridin-9-ium (PubChem CID 172634986) has the molecular formula C28H29ClN+ and a molecular weight of 415.00 g/mol. Its IUPAC name is 9-(3-chloropropyl)-7,8-dipropylpyreno[1,2-c]pyridin-9-ium.

Molecular Properties

Compound Name9-(3-chloropropyl)-7,8-dipropylpyreno[1,2-c]pyridin-9-ium
PubChem CID172634986
Molecular FormulaC28H29ClN+
Molecular Weight415.00 g/mol
Exact Mass414.20
IUPAC Name9-(3-chloropropyl)-7,8-dipropylpyreno[1,2-c]pyridin-9-ium
SMILESCCCc1c(CCC)[n+](CCCCl)cc2c1cc1ccc3cccc4ccc2c1c34
InChIInChI=1S/C28H29ClN/c1-3-7-22-24-17-21-12-11-19-9-5-10-20-13-14-23(28(21)27(19)20)25(24)18-30(16-6-15-29)26(22)8-4-2/h5,9-14,17-18H,3-4,6-8,15-16H2,1-2H3/q+1
InChIKeyMJCKWJGQPHGXJH-UHFFFAOYSA-N
XLogP7.56
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.00
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

9-butyl-7,8-dithiophen-2-ylpyreno[1,2-c]pyridin-9-ium
CID 167527248
1-chloropentane;perylene
CID 174651563
1,2,3,4-tetrapropylanthracene
CID 15504630
5,17-dipropylnonacyclo[19.11.1.17,11.02,20.04,18.06,16.023,28.029,33.015,34]tetratriaconta-1(32),2,4(18),5,7,9,11(34),12,14,16,19,21,23,25,27,29(33),30-heptadecaene
CID 58470867
[1-(chloromethyl)pyren-2-yl]-dimethylsilane
CID 154394398
2-hexylpyren-1-amine
CID 87887526
1,2-bis(chloromethyl)perylene
CID 154400811
1-hexadecylpyrene
CID 12966317
heptacyclo[18.6.2.02,15.03,8.09,14.017,27.024,28]octacosa-1(27),2(15),3,5,7,9,11,13,16,18,20(28),21,23,25-tetradecaene
CID 15820916
pentacyclo[8.8.0.02,7.03,16.013,18]octadeca-1(10),2(7),3,5,8,11,13(18),14,16-nonaene
CID 163289904
1-dodecyl-2-naphthalen-2-ylpyrene
CID 174543622
octacyclo[19.7.1.114,18.02,19.04,17.07,16.010,15.025,29]triaconta-1(28),2,4(17),5,7(16),8,10(15),11,13,18(30),19,21,23,25(29),26-pentadecaene
CID 21087928

Frequently Asked Questions

What is the IUPAC name of 9-(3-chloropropyl)-7,8-dipropylpyreno[1,2-c]pyridin-9-ium?
The IUPAC name of 9-(3-chloropropyl)-7,8-dipropylpyreno[1,2-c]pyridin-9-ium (CID 172634986) is 9-(3-chloropropyl)-7,8-dipropylpyreno[1,2-c]pyridin-9-ium.
What is the SMILES notation for 9-(3-chloropropyl)-7,8-dipropylpyreno[1,2-c]pyridin-9-ium?
The canonical SMILES for 9-(3-chloropropyl)-7,8-dipropylpyreno[1,2-c]pyridin-9-ium is CCCc1c(CCC)[n+](CCCCl)cc2c1cc1ccc3cccc4ccc2c1c34.
What is the InChIKey of 9-(3-chloropropyl)-7,8-dipropylpyreno[1,2-c]pyridin-9-ium?
The InChIKey is MJCKWJGQPHGXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN/c1-3-7-22-24-17-21-12-11-19-9-5-10-20-13-14-23(28(21)27(19)20)25(24)18-30(16-6-15-29)26(22)8-4-2/h5,9-14,17-18H,3-4,6-8,15-16H2,1-2H3/q+1.
What are the key properties of 9-(3-chloropropyl)-7,8-dipropylpyreno[1,2-c]pyridin-9-ium?
9-(3-chloropropyl)-7,8-dipropylpyreno[1,2-c]pyridin-9-ium has a molecular weight of 415.00 g/mol, XLogP of 7.56, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-chloropropyl)-7,8-dipropylpyreno[1,2-c]pyridin-9-ium is sourced from PubChem (CID 172634986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).